HEC: fix hydrogen nomenclature #60
Merged
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Contributor
Author
|
I have updated the HEC definition for easier modelling (no changes in hydrogen atoms before/after linking). Now CAB and CAC atoms are in sp3 states, with -1 charge trick that allows single hydrogen bonded to each carbon. |
Contributor
Author
|
My colleague and I tested this, and servalcat refinement seems fine. Please double check and approve this. |
GaribMurshudov
approved these changes
Dec 25, 2024
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
A mistake in #58: HEM was copied to HEC, without addressing hydrogen atom nomenclature differences. Now tested using 2YKZ.